============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 7 1.000 36.240 43.327 32.315 -99.200 -91.000 TYR 13 0.840 38.043 30.194 34.228 -99.200 -91.000 PHE 21 1.000 44.975 25.151 29.508 -99.200 -91.000 HIS 24 0.900 49.054 21.490 26.353 -99.200 -91.000 TYR 28 0.840 43.866 33.305 24.691 -99.200 -91.000 PHE 31 1.000 38.491 29.284 27.004 -99.200 -91.000 HIS 36 0.900 34.152 34.685 20.378 -99.200 -91.000 TYR 38 0.840 25.837 30.993 26.048 -99.200 -91.000 HIS 44 0.900 18.086 33.730 27.593 -99.200 -91.000 PHE 50 1.000 20.946 25.693 14.404 -99.200 -91.000 PHE 59 1.000 30.764 22.610 33.082 -99.200 -91.000 PHE 66 1.000 39.885 25.389 29.666 -99.200 -91.000 PHE 76 1.000 33.101 27.074 31.735 -99.200 -91.000 PHE 79 1.000 33.313 33.499 35.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pd7A8 GLU 1 HA 0.00 -0.04 0.24 -0.75 4.29 3.73 1pd7A8 GLU 1 HB2 0.00 0.04 0.03 -0.04 2.09 2.12 1pd7A8 GLU 1 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 1pd7A8 GLU 1 HG2 0.00 -0.06 0.06 -0.04 2.34 2.30 1pd7A8 GLU 1 HG3 0.00 0.08 0.01 -0.04 2.34 2.39 1pd7A8 SER 2 H 0.00 0.10 0.07 -0.55 8.46 8.09 1pd7A8 SER 2 HA 0.01 -0.02 0.31 -0.75 4.49 4.04 1pd7A8 SER 2 HB2 0.01 0.19 0.09 -0.04 3.95 4.21 1pd7A8 SER 2 HB3 0.02 -0.21 0.07 -0.04 3.93 3.77 1pd7A8 ASP 3 H 0.02 0.05 0.03 -0.55 8.40 7.95 1pd7A8 ASP 3 HA 0.01 0.25 0.84 -0.75 4.63 4.97 1pd7A8 ASP 3 HB2 0.01 -0.04 0.18 -0.04 2.71 2.83 1pd7A8 ASP 3 HB3 -0.00 0.03 0.13 -0.04 2.70 2.81 1pd7A8 SER 4 H 0.03 0.17 0.10 -0.55 8.46 8.21 1pd7A8 SER 4 HA 0.05 0.15 0.91 -0.75 4.49 4.85 1pd7A8 SER 4 HB2 0.11 -0.08 0.08 -0.04 3.95 4.02 1pd7A8 SER 4 HB3 -0.01 0.11 0.02 -0.04 3.93 4.01 1pd7A8 VAL 5 H 0.05 0.38 0.04 -0.55 8.24 8.16 1pd7A8 VAL 5 HA 0.05 0.12 0.44 -0.75 4.13 3.99 1pd7A8 VAL 5 HB 0.02 -0.00 0.15 -0.04 2.12 2.25 1pd7A8 VAL 5 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 1pd7A8 VAL 5 HG23 0.02 0.06 -0.08 -0.04 0.95 0.91 1pd7A8 GLU 6 H 0.06 0.19 0.09 -0.55 8.60 8.39 1pd7A8 GLU 6 HA 0.03 0.11 0.36 -0.75 4.29 4.03 1pd7A8 GLU 6 HB2 0.01 0.10 0.08 -0.04 2.09 2.24 1pd7A8 GLU 6 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 1pd7A8 GLU 6 HG2 0.07 -0.12 0.08 -0.04 2.34 2.32 1pd7A8 GLU 6 HG3 0.10 0.05 -0.15 -0.04 2.34 2.29 1pd7A8 PHE 7 H 0.20 0.03 -0.49 -0.55 8.34 7.53 1pd7A8 PHE 7 HA 0.06 0.14 0.61 -0.75 4.62 4.67 1pd7A8 PHE 7 HB2 0.02 -0.00 0.06 -0.04 3.15 3.19 1pd7A8 PHE 7 HB3 0.03 0.14 0.03 -0.04 3.06 3.21 1pd7A8 PHE 7 HD2 0.02 0.02 -0.03 -0.04 7.28 7.26 1pd7A8 PHE 7 HE2 0.01 0.03 -0.01 -0.04 7.38 7.37 1pd7A8 PHE 7 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 1pd7A8 ASN 8 H 0.12 0.33 -0.30 -0.55 8.53 8.13 1pd7A8 ASN 8 HA -0.05 -0.00 0.44 -0.75 4.76 4.39 1pd7A8 ASN 8 HB2 0.06 0.15 0.23 -0.04 2.88 3.28 1pd7A8 ASN 8 HB3 0.04 -0.02 0.08 -0.04 2.79 2.85 1pd7A8 ASN 8 HD21 0.16 0.57 0.25 -0.04 7.03 7.96 1pd7A8 ASN 8 HD22 0.17 -0.06 0.06 -0.04 7.74 7.86 1pd7A8 ASN 9 H 0.04 0.41 -0.08 -0.55 8.53 8.35 1pd7A8 ASN 9 HA 0.04 0.06 0.59 -0.75 4.76 4.70 1pd7A8 ASN 9 HB2 0.01 0.04 0.07 -0.04 2.88 2.96 1pd7A8 ASN 9 HB3 -0.01 0.02 0.01 -0.04 2.79 2.77 1pd7A8 ASN 9 HD21 -0.04 0.00 -0.08 -0.04 7.03 6.87 1pd7A8 ASN 9 HD22 -0.02 -0.00 -0.10 -0.04 7.74 7.58 1pd7A8 ALA 10 H 0.04 0.35 -0.40 -0.55 8.40 7.85 1pd7A8 ALA 10 HA 0.28 0.07 0.67 -0.75 4.34 4.60 1pd7A8 ALA 10 HB3 -0.06 0.05 0.15 -0.04 1.41 1.51 1pd7A8 ILE 11 H -0.20 0.51 0.02 -0.55 8.25 8.03 1pd7A8 ILE 11 HA -0.10 0.00 0.39 -0.75 4.18 3.72 1pd7A8 ILE 11 HB -0.05 0.12 0.18 -0.04 1.89 2.09 1pd7A8 ILE 11 HG12 -0.39 0.18 0.01 -0.04 1.49 1.26 1pd7A8 ILE 11 HG13 -0.11 -0.03 -0.00 -0.04 1.21 1.03 1pd7A8 ILE 11 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1pd7A8 ILE 11 HD13 -0.49 -0.01 -0.00 -0.04 0.88 0.34 1pd7A8 SER 12 H 0.02 0.73 -0.08 -0.55 8.46 8.58 1pd7A8 SER 12 HA 0.04 -0.02 0.37 -0.75 4.49 4.12 1pd7A8 SER 12 HB2 0.06 0.09 0.10 -0.04 3.95 4.16 1pd7A8 SER 12 HB3 0.05 -0.03 0.05 -0.04 3.93 3.96 1pd7A8 TYR 13 H 0.19 0.34 -0.68 -0.55 8.29 7.59 1pd7A8 TYR 13 HA 0.05 0.08 0.81 -0.75 4.56 4.75 1pd7A8 TYR 13 HB2 0.18 0.10 0.13 -0.04 3.06 3.43 1pd7A8 TYR 13 HB3 -0.00 0.08 0.19 -0.04 2.98 3.21 1pd7A8 TYR 13 HD2 -0.10 0.01 0.04 -0.04 7.15 7.06 1pd7A8 TYR 13 HE2 0.13 -0.05 -0.00 -0.04 6.85 6.89 1pd7A8 VAL 14 H 0.03 0.47 0.10 -0.55 8.24 8.29 1pd7A8 VAL 14 HA -0.08 -0.01 0.36 -0.75 4.13 3.64 1pd7A8 VAL 14 HB 0.03 0.05 0.09 -0.04 2.12 2.25 1pd7A8 VAL 14 HG13 0.15 -0.01 0.03 -0.04 0.97 1.09 1pd7A8 VAL 14 HG23 -0.04 0.07 0.06 -0.04 0.95 1.00 1pd7A8 ASN 15 H 0.02 0.83 -0.02 -0.55 8.53 8.82 1pd7A8 ASN 15 HA 0.02 0.01 0.51 -0.75 4.76 4.54 1pd7A8 ASN 15 HB2 0.01 0.04 0.02 -0.04 2.88 2.92 1pd7A8 ASN 15 HB3 0.02 0.04 -0.01 -0.04 2.79 2.80 1pd7A8 ASN 15 HD21 0.00 0.04 -0.15 -0.04 7.03 6.88 1pd7A8 ASN 15 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.61 1pd7A8 LYS 16 H 0.01 0.41 -0.35 -0.55 8.42 7.93 1pd7A8 LYS 16 HA -0.05 0.02 0.52 -0.75 4.32 4.05 1pd7A8 LYS 16 HB2 0.03 0.18 0.17 -0.04 1.87 2.21 1pd7A8 LYS 16 HB3 -0.05 -0.09 0.01 -0.04 1.79 1.61 1pd7A8 LYS 16 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 1pd7A8 LYS 16 HG3 0.04 0.22 0.12 -0.04 1.46 1.79 1pd7A8 LYS 16 HD2 0.01 -0.07 0.00 -0.04 1.69 1.59 1pd7A8 LYS 16 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 1pd7A8 LYS 16 HE2 0.15 -0.02 0.04 -0.04 2.99 3.12 1pd7A8 LYS 16 HE3 0.07 -0.05 0.00 -0.04 2.99 2.96 1pd7A8 ILE 17 H -0.15 0.47 -0.13 -0.55 8.25 7.90 1pd7A8 ILE 17 HA -0.65 -0.01 0.48 -0.75 4.18 3.25 1pd7A8 ILE 17 HB -0.10 0.12 0.19 -0.04 1.89 2.06 1pd7A8 ILE 17 HG12 -0.56 -0.05 -0.01 -0.04 1.49 0.84 1pd7A8 ILE 17 HG13 -0.40 0.09 -0.00 -0.04 1.21 0.86 1pd7A8 ILE 17 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 1pd7A8 ILE 17 HD13 -0.70 -0.02 -0.16 -0.04 0.88 -0.04 1pd7A8 LYS 18 H 0.03 0.70 -0.05 -0.55 8.42 8.54 1pd7A8 LYS 18 HA 0.12 0.02 0.36 -0.75 4.32 4.07 1pd7A8 LYS 18 HB2 0.01 0.11 0.19 -0.04 1.87 2.14 1pd7A8 LYS 18 HB3 -0.03 -0.03 -0.09 -0.04 1.79 1.59 1pd7A8 LYS 18 HG2 -0.14 -0.04 0.02 -0.04 1.46 1.26 1pd7A8 LYS 18 HG3 0.27 0.12 0.05 -0.04 1.46 1.86 1pd7A8 LYS 18 HD2 0.10 -0.04 -0.07 -0.04 1.69 1.63 1pd7A8 LYS 18 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1pd7A8 LYS 18 HE2 -0.29 -0.01 -0.02 -0.04 2.99 2.63 1pd7A8 LYS 18 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.83 1pd7A8 THR 19 H -0.05 0.61 -0.14 -0.55 8.28 8.15 1pd7A8 THR 19 HA -0.02 0.04 0.20 -0.75 4.39 3.86 1pd7A8 THR 19 HB -0.04 -0.00 0.03 -0.04 4.32 4.26 1pd7A8 THR 19 HG23 -0.02 -0.02 0.05 -0.04 1.22 1.18 1pd7A8 ARG 20 H -0.18 0.53 -0.23 -0.55 8.46 8.04 1pd7A8 ARG 20 HA -0.06 0.09 0.96 -0.75 4.34 4.58 1pd7A8 ARG 20 HB2 -0.55 0.08 0.16 -0.04 1.90 1.55 1pd7A8 ARG 20 HB3 -0.22 -0.08 0.05 -0.04 1.80 1.51 1pd7A8 ARG 20 HG2 -0.15 0.11 0.04 -0.04 1.67 1.62 1pd7A8 ARG 20 HG3 -0.20 -0.09 0.00 -0.04 1.67 1.34 1pd7A8 ARG 20 HD2 -0.06 0.05 0.05 -0.04 3.22 3.22 1pd7A8 ARG 20 HD3 -0.06 -0.03 -0.01 -0.04 3.22 3.08 1pd7A8 PHE 21 H -0.19 0.60 -0.03 -0.55 8.34 8.17 1pd7A8 PHE 21 HA 0.05 -0.03 0.52 -0.75 4.62 4.40 1pd7A8 PHE 21 HB2 -0.01 0.13 0.22 -0.04 3.15 3.45 1pd7A8 PHE 21 HB3 0.04 0.10 0.26 -0.04 3.06 3.43 1pd7A8 PHE 21 HD2 -0.15 -0.04 -0.06 -0.04 7.28 6.99 1pd7A8 PHE 21 HE2 -1.04 -0.02 -0.01 -0.04 7.38 6.27 1pd7A8 PHE 21 HZ -0.70 0.01 0.05 -0.04 7.32 6.64 1pd7A8 LEU 22 H 0.09 0.47 -0.63 -0.55 8.37 7.76 1pd7A8 LEU 22 HA 0.05 0.14 0.66 -0.75 4.35 4.44 1pd7A8 LEU 22 HB2 0.02 0.01 0.06 -0.04 1.64 1.69 1pd7A8 LEU 22 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 1pd7A8 LEU 22 HG 0.01 0.11 -0.16 -0.04 1.64 1.56 1pd7A8 LEU 22 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.89 1pd7A8 LEU 22 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1pd7A8 ASP 23 H 0.08 0.24 0.11 -0.55 8.40 8.28 1pd7A8 ASP 23 HA -0.07 0.09 0.54 -0.75 4.63 4.44 1pd7A8 ASP 23 HB2 0.05 0.03 0.07 -0.04 2.71 2.82 1pd7A8 ASP 23 HB3 -0.17 -0.01 0.12 -0.04 2.70 2.60 1pd7A8 HIS 24 H 0.15 0.09 -0.89 -0.55 8.41 7.22 1pd7A8 HIS 24 HA -0.02 0.14 0.73 -0.75 4.63 4.72 1pd7A8 HIS 24 HB2 -0.16 -0.00 0.13 -0.04 3.26 3.20 1pd7A8 HIS 24 HB3 -0.18 -0.11 0.13 -0.04 3.20 2.99 1pd7A8 HIS 24 HD2 -0.07 -0.04 0.03 -0.04 6.97 6.85 1pd7A8 HIS 24 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 1pd7A8 PRO 25 HA 0.12 0.25 0.56 -0.51 4.44 4.86 1pd7A8 PRO 25 HB2 0.04 -0.03 0.10 -0.04 2.28 2.35 1pd7A8 PRO 25 HB3 0.03 0.12 0.12 -0.04 2.02 2.25 1pd7A8 PRO 25 HG2 0.03 -0.03 -0.02 -0.04 2.03 1.96 1pd7A8 PRO 25 HG3 0.01 0.07 0.03 -0.04 2.03 2.09 1pd7A8 PRO 25 HD2 -0.01 0.11 0.05 -0.04 3.68 3.79 1pd7A8 PRO 25 HD3 0.01 0.39 -0.23 -0.04 3.65 3.77 1pd7A8 GLU 26 H 0.07 0.13 -0.41 -0.55 8.60 7.84 1pd7A8 GLU 26 HA 0.08 0.13 0.48 -0.75 4.29 4.22 1pd7A8 GLU 26 HB2 0.04 0.00 0.07 -0.04 2.09 2.17 1pd7A8 GLU 26 HB3 0.04 0.05 0.06 -0.04 1.99 2.10 1pd7A8 GLU 26 HG2 0.04 -0.03 0.02 -0.04 2.34 2.34 1pd7A8 GLU 26 HG3 0.02 -0.01 -0.15 -0.04 2.34 2.16 1pd7A8 ILE 27 H 0.04 0.30 -0.13 -0.55 8.25 7.91 1pd7A8 ILE 27 HA 0.09 0.00 0.27 -0.75 4.18 3.78 1pd7A8 ILE 27 HB 0.05 0.08 0.01 -0.04 1.89 1.99 1pd7A8 ILE 27 HG12 -0.14 0.26 0.14 -0.04 1.49 1.71 1pd7A8 ILE 27 HG13 -1.09 0.06 0.07 -0.04 1.21 0.22 1pd7A8 ILE 27 HG23 -0.03 -0.00 -0.02 -0.04 0.93 0.84 1pd7A8 ILE 27 HD13 -0.21 0.01 0.03 -0.04 0.88 0.66 1pd7A8 TYR 28 H 0.30 0.25 -0.30 -0.55 8.29 7.99 1pd7A8 TYR 28 HA 0.29 0.01 0.35 -0.75 4.56 4.46 1pd7A8 TYR 28 HB2 0.12 0.08 0.08 -0.04 3.06 3.29 1pd7A8 TYR 28 HB3 0.08 0.10 -0.00 -0.04 2.98 3.12 1pd7A8 TYR 28 HD2 0.10 0.02 -0.08 -0.04 7.15 7.16 1pd7A8 TYR 28 HE2 0.06 -0.00 -0.01 -0.04 6.85 6.85 1pd7A8 ARG 29 H 0.15 0.43 -0.36 -0.55 8.46 8.13 1pd7A8 ARG 29 HA 0.04 0.08 0.57 -0.75 4.34 4.28 1pd7A8 ARG 29 HB2 0.07 0.13 0.19 -0.04 1.90 2.24 1pd7A8 ARG 29 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.76 1pd7A8 ARG 29 HG2 0.06 -0.02 0.03 -0.04 1.67 1.71 1pd7A8 ARG 29 HG3 0.10 -0.01 0.00 -0.04 1.67 1.72 1pd7A8 ARG 29 HD2 0.20 -0.10 -0.01 -0.04 3.22 3.28 1pd7A8 ARG 29 HD3 0.10 0.02 0.13 -0.04 3.22 3.43 1pd7A8 SER 30 H 0.08 0.37 0.08 -0.55 8.46 8.44 1pd7A8 SER 30 HA 0.03 0.07 0.38 -0.75 4.49 4.22 1pd7A8 SER 30 HB2 0.05 -0.00 0.01 -0.04 3.95 3.97 1pd7A8 SER 30 HB3 0.04 0.01 0.05 -0.04 3.93 3.99 1pd7A8 PHE 31 H 0.23 0.69 0.04 -0.55 8.34 8.74 1pd7A8 PHE 31 HA -0.02 0.05 0.53 -0.75 4.62 4.43 1pd7A8 PHE 31 HB2 -0.03 -0.03 0.12 -0.04 3.15 3.17 1pd7A8 PHE 31 HB3 0.17 0.15 0.14 -0.04 3.06 3.48 1pd7A8 PHE 31 HD2 0.01 0.03 -0.10 -0.04 7.28 7.17 1pd7A8 PHE 31 HE2 -0.00 -0.00 -0.06 -0.04 7.38 7.27 1pd7A8 PHE 31 HZ -0.09 -0.01 -0.06 -0.04 7.32 7.12 1pd7A8 LEU 32 H -0.43 0.30 -0.23 -0.55 8.37 7.47 1pd7A8 LEU 32 HA -0.59 0.01 0.43 -0.75 4.35 3.44 1pd7A8 LEU 32 HB2 -0.17 0.10 -0.07 -0.04 1.64 1.46 1pd7A8 LEU 32 HB3 -0.52 -0.04 0.03 -0.04 1.64 1.06 1pd7A8 LEU 32 HG -0.71 0.07 0.08 -0.04 1.64 1.03 1pd7A8 LEU 32 HD13 -0.35 0.00 0.07 -0.04 0.93 0.61 1pd7A8 LEU 32 HD23 -0.96 -0.02 -0.02 -0.04 0.89 -0.15 1pd7A8 GLU 33 H -0.04 0.41 -0.14 -0.55 8.60 8.28 1pd7A8 GLU 33 HA 0.13 0.02 0.54 -0.75 4.29 4.23 1pd7A8 GLU 33 HB2 0.02 0.19 0.17 -0.04 2.09 2.43 1pd7A8 GLU 33 HB3 0.02 0.09 0.08 -0.04 1.99 2.14 1pd7A8 GLU 33 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.28 1pd7A8 GLU 33 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 1pd7A8 ILE 34 H 0.01 0.41 -0.29 -0.55 8.25 7.82 1pd7A8 ILE 34 HA 0.02 0.04 0.50 -0.75 4.18 3.99 1pd7A8 ILE 34 HB 0.05 0.18 0.19 -0.04 1.89 2.27 1pd7A8 ILE 34 HG12 0.02 -0.05 0.03 -0.04 1.49 1.44 1pd7A8 ILE 34 HG13 0.03 0.21 0.12 -0.04 1.21 1.53 1pd7A8 ILE 34 HG23 0.03 -0.03 0.03 -0.04 0.93 0.92 1pd7A8 ILE 34 HD13 0.04 -0.05 -0.07 -0.04 0.88 0.76 1pd7A8 LEU 35 H -0.06 0.38 0.04 -0.55 8.37 8.18 1pd7A8 LEU 35 HA 0.10 -0.02 0.47 -0.75 4.35 4.14 1pd7A8 LEU 35 HB2 -0.31 0.10 0.15 -0.04 1.64 1.53 1pd7A8 LEU 35 HB3 -0.12 -0.04 0.09 -0.04 1.64 1.53 1pd7A8 LEU 35 HG -0.14 0.17 0.05 -0.04 1.64 1.67 1pd7A8 LEU 35 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 1pd7A8 LEU 35 HD23 0.24 -0.02 -0.02 -0.04 0.89 1.06 1pd7A8 HIS 36 H -0.06 0.78 -0.18 -0.55 8.41 8.40 1pd7A8 HIS 36 HA -0.04 -0.02 0.58 -0.75 4.63 4.39 1pd7A8 HIS 36 HB2 -0.04 0.16 0.12 -0.04 3.26 3.46 1pd7A8 HIS 36 HB3 -0.03 -0.04 0.02 -0.04 3.20 3.10 1pd7A8 HIS 36 HD2 -0.09 -0.06 -0.39 -0.04 6.97 6.38 1pd7A8 HIS 36 HE1 -0.06 -0.01 -0.04 -0.04 7.75 7.60 1pd7A8 THR 37 H 0.08 0.38 -0.30 -0.55 8.28 7.89 1pd7A8 THR 37 HA 0.03 0.02 0.46 -0.75 4.39 4.15 1pd7A8 THR 37 HB 0.03 0.12 0.26 -0.04 4.32 4.68 1pd7A8 THR 37 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.15 1pd7A8 TYR 38 H 0.17 0.24 -0.38 -0.55 8.29 7.76 1pd7A8 TYR 38 HA 0.00 -0.05 0.62 -0.75 4.56 4.39 1pd7A8 TYR 38 HB2 0.01 -0.03 0.13 -0.04 3.06 3.13 1pd7A8 TYR 38 HB3 -0.01 0.20 0.22 -0.04 2.98 3.36 1pd7A8 TYR 38 HD2 0.02 -0.03 -0.00 -0.04 7.15 7.10 1pd7A8 TYR 38 HE2 0.05 0.06 -0.05 -0.04 6.85 6.87 1pd7A8 GLN 39 H 0.02 0.60 0.13 -0.55 8.47 8.67 1pd7A8 GLN 39 HA -0.24 -0.00 0.05 -0.75 4.36 3.41 1pd7A8 GLN 39 HB2 -0.18 0.12 0.16 -0.04 2.15 2.21 1pd7A8 GLN 39 HB3 -0.05 0.00 0.05 -0.04 2.02 1.99 1pd7A8 GLN 39 HG2 -0.25 -0.02 0.04 -0.04 2.40 2.13 1pd7A8 GLN 39 HG3 -0.18 -0.02 0.01 -0.04 2.39 2.15 1pd7A8 GLN 39 HE21 -0.07 0.03 0.04 -0.04 6.97 6.93 1pd7A8 GLN 39 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.55 1pd7A8 LYS 40 H 0.04 0.46 -0.28 -0.55 8.42 8.09 1pd7A8 LYS 40 HA 0.01 -0.02 0.39 -0.75 4.32 3.95 1pd7A8 LYS 40 HB2 0.03 0.05 0.09 -0.04 1.87 1.99 1pd7A8 LYS 40 HB3 0.03 0.06 -0.01 -0.04 1.79 1.82 1pd7A8 LYS 40 HG2 0.01 0.02 -0.28 -0.04 1.46 1.17 1pd7A8 LYS 40 HG3 0.00 -0.05 -0.00 -0.04 1.46 1.37 1pd7A8 LYS 40 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 1pd7A8 LYS 40 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 1pd7A8 LYS 40 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1pd7A8 LYS 40 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.93 1pd7A8 GLU 41 H 0.04 0.27 -0.17 -0.55 8.60 8.19 1pd7A8 GLU 41 HA 0.02 0.09 0.78 -0.75 4.29 4.42 1pd7A8 GLU 41 HB2 0.07 0.02 0.22 -0.04 2.09 2.36 1pd7A8 GLU 41 HB3 0.05 0.03 0.10 -0.04 1.99 2.12 1pd7A8 GLU 41 HG2 0.04 -0.04 0.07 -0.04 2.34 2.36 1pd7A8 GLU 41 HG3 0.06 0.13 0.22 -0.04 2.34 2.70 1pd7A8 GLN 42 H 0.02 0.29 0.00 -0.55 8.47 8.23 1pd7A8 GLN 42 HA -0.09 -0.03 0.32 -0.75 4.36 3.80 1pd7A8 GLN 42 HB2 -0.07 0.20 -0.31 -0.04 2.15 1.94 1pd7A8 GLN 42 HB3 -0.10 -0.06 -0.00 -0.04 2.02 1.82 1pd7A8 GLN 42 HG2 -0.18 0.03 0.06 -0.04 2.40 2.26 1pd7A8 GLN 42 HG3 -0.12 -0.04 -0.00 -0.04 2.39 2.19 1pd7A8 GLN 42 HE21 -0.13 0.01 -0.05 -0.04 6.97 6.76 1pd7A8 GLN 42 HE22 -0.12 -0.04 0.01 -0.04 7.69 7.50 1pd7A8 LEU 43 H -0.04 0.60 -0.43 -0.55 8.37 7.95 1pd7A8 LEU 43 HA -0.23 0.03 0.29 -0.75 4.35 3.68 1pd7A8 LEU 43 HB2 -0.02 -0.02 -0.01 -0.04 1.64 1.55 1pd7A8 LEU 43 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.48 1pd7A8 LEU 43 HG -0.04 0.34 0.19 -0.04 1.64 2.09 1pd7A8 LEU 43 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 1pd7A8 LEU 43 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.70 1pd7A8 HIS 44 H -0.23 0.13 0.09 -0.55 8.41 7.86 1pd7A8 HIS 44 HA 0.04 0.21 0.83 -0.75 4.63 4.96 1pd7A8 HIS 44 HB2 0.03 -0.05 0.24 -0.04 3.26 3.45 1pd7A8 HIS 44 HB3 0.03 0.00 0.10 -0.04 3.20 3.29 1pd7A8 HIS 44 HD2 0.08 0.09 -0.14 -0.04 6.97 6.96 1pd7A8 HIS 44 HE1 0.05 -0.04 0.02 -0.04 7.75 7.74 1pd7A8 THR 45 H 0.08 0.37 -0.10 -0.55 8.28 8.08 1pd7A8 THR 45 HA 0.05 0.12 0.82 -0.75 4.39 4.63 1pd7A8 THR 45 HB 0.03 0.07 -0.10 -0.04 4.32 4.28 1pd7A8 THR 45 HG23 0.02 -0.02 -0.19 -0.04 1.22 0.99 1pd7A8 LYS 46 H 0.03 0.16 0.15 -0.55 8.42 8.21 1pd7A8 LYS 46 HA 0.03 0.13 0.84 -0.75 4.32 4.57 1pd7A8 LYS 46 HB2 0.03 0.01 0.10 -0.04 1.87 1.97 1pd7A8 LYS 46 HB3 0.02 -0.01 0.19 -0.04 1.79 1.95 1pd7A8 LYS 46 HG2 0.02 0.02 -0.16 -0.04 1.46 1.29 1pd7A8 LYS 46 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 1pd7A8 LYS 46 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1pd7A8 LYS 46 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1pd7A8 LYS 46 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1pd7A8 LYS 46 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1pd7A8 GLY 47 H 0.03 0.26 0.03 -0.55 8.43 8.21 1pd7A8 GLY 47 HA2 0.02 -0.02 0.37 -0.51 4.01 3.87 1pd7A8 GLY 47 HA3 0.02 0.11 0.56 -0.51 4.01 4.19 1pd7A8 ARG 48 H 0.04 0.10 -0.12 -0.55 8.46 7.92 1pd7A8 ARG 48 HA 0.04 0.06 0.42 -0.75 4.34 4.11 1pd7A8 ARG 48 HB2 0.07 0.08 0.16 -0.04 1.90 2.16 1pd7A8 ARG 48 HB3 0.04 -0.10 0.08 -0.04 1.80 1.79 1pd7A8 ARG 48 HG2 0.06 -0.11 0.06 -0.04 1.67 1.64 1pd7A8 ARG 48 HG3 0.08 0.15 -0.08 -0.04 1.67 1.78 1pd7A8 ARG 48 HD2 0.07 0.12 0.12 -0.04 3.22 3.50 1pd7A8 ARG 48 HD3 0.05 -0.11 0.06 -0.04 3.22 3.18 1pd7A8 PRO 49 HA 0.05 0.12 0.78 -0.51 4.44 4.88 1pd7A8 PRO 49 HB2 0.03 -0.09 0.15 -0.04 2.28 2.33 1pd7A8 PRO 49 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 1pd7A8 PRO 49 HG2 0.23 0.06 -0.09 -0.04 2.03 2.19 1pd7A8 PRO 49 HG3 0.10 0.01 0.05 -0.04 2.03 2.15 1pd7A8 PRO 49 HD2 0.08 0.09 0.22 -0.04 3.68 4.03 1pd7A8 PRO 49 HD3 0.05 0.17 0.19 -0.04 3.65 4.02 1pd7A8 PHE 50 H 0.22 0.03 0.10 -0.55 8.34 8.14 1pd7A8 PHE 50 HA 0.03 0.15 0.29 -0.75 4.62 4.33 1pd7A8 PHE 50 HB2 0.01 -0.02 0.12 -0.04 3.15 3.23 1pd7A8 PHE 50 HB3 0.01 0.02 0.15 -0.04 3.06 3.20 1pd7A8 PHE 50 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.18 1pd7A8 PHE 50 HE2 0.01 0.02 -0.01 -0.04 7.38 7.35 1pd7A8 PHE 50 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 1pd7A8 ARG 51 H -0.45 0.07 0.02 -0.55 8.46 7.55 1pd7A8 ARG 51 HA -0.40 -0.04 0.40 -0.75 4.34 3.54 1pd7A8 ARG 51 HB2 -0.04 0.16 0.20 -0.04 1.90 2.19 1pd7A8 ARG 51 HB3 -0.12 0.07 0.08 -0.04 1.80 1.79 1pd7A8 ARG 51 HG2 -0.55 -0.05 -0.02 -0.04 1.67 1.01 1pd7A8 ARG 51 HG3 -0.16 -0.06 -0.35 -0.04 1.67 1.06 1pd7A8 ARG 51 HD2 -0.07 0.01 -0.02 -0.04 3.22 3.10 1pd7A8 ARG 51 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1pd7A8 GLY 52 H 0.03 0.69 0.28 -0.55 8.43 8.90 1pd7A8 GLY 52 HA2 0.12 0.02 0.80 -0.51 4.01 4.44 1pd7A8 GLY 52 HA3 0.12 0.02 0.44 -0.51 4.01 4.08 1pd7A8 MET 53 H -0.07 0.05 0.10 -0.55 8.47 8.00 1pd7A8 MET 53 HA -0.00 0.17 0.32 -0.75 4.52 4.25 1pd7A8 MET 53 HB2 -0.07 -0.19 0.12 -0.04 2.15 1.97 1pd7A8 MET 53 HB3 -0.04 0.11 -0.30 -0.04 2.03 1.76 1pd7A8 MET 53 HG2 -0.08 -0.03 0.01 -0.04 2.63 2.49 1pd7A8 MET 53 HG3 -0.06 0.30 0.10 -0.04 2.56 2.86 1pd7A8 MET 53 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 1pd7A8 SER 54 H -0.12 0.15 0.14 -0.55 8.46 8.09 1pd7A8 SER 54 HA -0.11 0.24 0.91 -0.75 4.49 4.78 1pd7A8 SER 54 HB2 -0.04 -0.04 0.07 -0.04 3.95 3.90 1pd7A8 SER 54 HB3 -0.02 -0.06 0.06 -0.04 3.93 3.87 1pd7A8 GLU 55 H -0.06 0.26 0.16 -0.55 8.60 8.42 1pd7A8 GLU 55 HA -0.04 0.08 0.40 -0.75 4.29 3.97 1pd7A8 GLU 55 HB2 0.09 0.07 0.00 -0.04 2.09 2.21 1pd7A8 GLU 55 HB3 0.09 0.12 0.13 -0.04 1.99 2.29 1pd7A8 GLU 55 HG2 0.06 0.10 0.10 -0.04 2.34 2.55 1pd7A8 GLU 55 HG3 0.05 0.06 0.16 -0.04 2.34 2.57 1pd7A8 GLU 56 H 0.07 0.14 -0.09 -0.55 8.60 8.18 1pd7A8 GLU 56 HA 0.24 0.09 0.39 -0.75 4.29 4.26 1pd7A8 GLU 56 HB2 0.04 0.05 0.03 -0.04 2.09 2.18 1pd7A8 GLU 56 HB3 0.08 0.05 0.08 -0.04 1.99 2.16 1pd7A8 GLU 56 HG2 0.02 -0.14 -0.07 -0.04 2.34 2.11 1pd7A8 GLU 56 HG3 0.01 0.05 -0.17 -0.04 2.34 2.18 1pd7A8 GLU 57 H -0.00 0.48 -0.33 -0.55 8.60 8.21 1pd7A8 GLU 57 HA -0.01 0.14 0.67 -0.75 4.29 4.33 1pd7A8 GLU 57 HB2 -0.02 0.03 0.07 -0.04 2.09 2.13 1pd7A8 GLU 57 HB3 -0.03 -0.03 0.11 -0.04 1.99 2.00 1pd7A8 GLU 57 HG2 -0.06 0.02 -0.01 -0.04 2.34 2.25 1pd7A8 GLU 57 HG3 -0.02 -0.02 -0.33 -0.04 2.34 1.93 1pd7A8 VAL 58 H 0.02 0.26 0.03 -0.55 8.24 7.99 1pd7A8 VAL 58 HA 0.05 0.07 0.35 -0.75 4.13 3.84 1pd7A8 VAL 58 HB -0.02 0.02 0.10 -0.04 2.12 2.18 1pd7A8 VAL 58 HG13 0.27 0.05 0.02 -0.04 0.97 1.28 1pd7A8 VAL 58 HG23 0.14 0.01 -0.08 -0.04 0.95 0.98 1pd7A8 PHE 59 H 0.27 0.54 -0.03 -0.55 8.34 8.57 1pd7A8 PHE 59 HA -0.33 0.02 0.43 -0.75 4.62 3.98 1pd7A8 PHE 59 HB2 0.23 0.06 0.01 -0.04 3.15 3.41 1pd7A8 PHE 59 HB3 0.02 0.03 0.02 -0.04 3.06 3.09 1pd7A8 PHE 59 HD2 -0.27 -0.06 -0.04 -0.04 7.28 6.87 1pd7A8 PHE 59 HE2 -0.05 -0.01 -0.05 -0.04 7.38 7.23 1pd7A8 PHE 59 HZ 0.03 0.03 -0.07 -0.04 7.32 7.28 1pd7A8 THR 60 H 0.00 0.33 -0.39 -0.55 8.28 7.68 1pd7A8 THR 60 HA -0.25 0.01 0.39 -0.75 4.39 3.79 1pd7A8 THR 60 HB -0.08 0.23 0.27 -0.04 4.32 4.70 1pd7A8 THR 60 HG23 -0.05 0.01 -0.07 -0.04 1.22 1.07 1pd7A8 GLU 61 H -0.03 0.55 -0.15 -0.55 8.60 8.41 1pd7A8 GLU 61 HA -0.05 0.07 0.61 -0.75 4.29 4.16 1pd7A8 GLU 61 HB2 -0.01 0.05 0.15 -0.04 2.09 2.24 1pd7A8 GLU 61 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.98 1pd7A8 GLU 61 HG2 -0.03 -0.01 -0.05 -0.04 2.34 2.21 1pd7A8 GLU 61 HG3 -0.02 0.08 0.02 -0.04 2.34 2.38 1pd7A8 VAL 62 H -0.08 0.70 0.08 -0.55 8.24 8.40 1pd7A8 VAL 62 HA -0.18 -0.02 0.41 -0.75 4.13 3.59 1pd7A8 VAL 62 HB -0.40 0.11 0.15 -0.04 2.12 1.94 1pd7A8 VAL 62 HG13 -1.02 -0.03 -0.08 -0.04 0.97 -0.20 1pd7A8 VAL 62 HG23 0.15 0.02 0.09 -0.04 0.95 1.16 1pd7A8 ALA 63 H -0.22 0.45 -0.49 -0.55 8.40 7.60 1pd7A8 ALA 63 HA -0.16 -0.05 0.32 -0.75 4.34 3.70 1pd7A8 ALA 63 HB3 -0.22 0.06 0.04 -0.04 1.41 1.25 1pd7A8 ASN 64 H -0.10 0.46 -0.29 -0.55 8.53 8.05 1pd7A8 ASN 64 HA -0.05 0.05 0.47 -0.75 4.76 4.48 1pd7A8 ASN 64 HB2 -0.04 -0.05 0.11 -0.04 2.88 2.86 1pd7A8 ASN 64 HB3 -0.06 0.06 0.15 -0.04 2.79 2.89 1pd7A8 ASN 64 HD21 -0.04 -0.02 0.11 -0.04 7.03 7.04 1pd7A8 ASN 64 HD22 -0.02 -0.08 0.07 -0.04 7.74 7.66 1pd7A8 LEU 65 H -0.04 0.31 -0.16 -0.55 8.37 7.93 1pd7A8 LEU 65 HA -0.02 0.06 0.50 -0.75 4.35 4.13 1pd7A8 LEU 65 HB2 0.17 0.09 0.11 -0.04 1.64 1.97 1pd7A8 LEU 65 HB3 0.05 -0.08 0.05 -0.04 1.64 1.62 1pd7A8 LEU 65 HG 0.01 0.00 -0.02 -0.04 1.64 1.59 1pd7A8 LEU 65 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1pd7A8 LEU 65 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.84 1pd7A8 PHE 66 H 0.15 0.40 -0.13 -0.55 8.34 8.20 1pd7A8 PHE 66 HA -0.03 0.06 0.38 -0.75 4.62 4.27 1pd7A8 PHE 66 HB2 -0.04 0.08 0.03 -0.04 3.15 3.17 1pd7A8 PHE 66 HB3 0.07 -0.05 0.07 -0.04 3.06 3.10 1pd7A8 PHE 66 HD2 -0.06 -0.09 -0.12 -0.04 7.28 6.97 1pd7A8 PHE 66 HE2 -0.36 -0.03 -0.07 -0.04 7.38 6.88 1pd7A8 PHE 66 HZ -1.53 -0.02 -0.06 -0.04 7.32 5.67 1pd7A8 ARG 67 H 0.05 0.17 -0.57 -0.55 8.46 7.56 1pd7A8 ARG 67 HA 0.04 -0.10 0.23 -0.75 4.34 3.75 1pd7A8 ARG 67 HB2 -0.01 0.18 0.16 -0.04 1.90 2.19 1pd7A8 ARG 67 HB3 -0.02 -0.01 0.03 -0.04 1.80 1.77 1pd7A8 ARG 67 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.60 1pd7A8 ARG 67 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.60 1pd7A8 ARG 67 HD2 -0.01 -0.10 -0.06 -0.04 3.22 3.02 1pd7A8 ARG 67 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1pd7A8 GLY 68 H 0.03 0.12 0.03 -0.55 8.43 8.05 1pd7A8 GLY 68 HA2 0.02 -0.01 0.42 -0.51 4.01 3.92 1pd7A8 GLY 68 HA3 0.02 0.21 0.80 -0.51 4.01 4.53 1pd7A8 GLN 69 H 0.06 0.59 -0.27 -0.55 8.47 8.31 1pd7A8 GLN 69 HA 0.04 0.04 0.71 -0.75 4.36 4.41 1pd7A8 GLN 69 HB2 0.10 0.20 0.23 -0.04 2.15 2.64 1pd7A8 GLN 69 HB3 0.03 -0.12 0.08 -0.04 2.02 1.96 1pd7A8 GLN 69 HG2 0.07 -0.01 0.01 -0.04 2.40 2.43 1pd7A8 GLN 69 HG3 0.04 -0.03 -0.09 -0.04 2.39 2.28 1pd7A8 GLN 69 HE21 0.20 -0.05 0.05 -0.04 6.97 7.12 1pd7A8 GLN 69 HE22 -0.05 0.08 -0.06 -0.04 7.69 7.62 1pd7A8 GLU 70 H 0.05 0.36 0.20 -0.55 8.60 8.66 1pd7A8 GLU 70 HA 0.09 0.07 0.19 -0.75 4.29 3.89 1pd7A8 GLU 70 HB2 0.04 0.03 0.06 -0.04 2.09 2.19 1pd7A8 GLU 70 HB3 0.05 0.02 0.04 -0.04 1.99 2.06 1pd7A8 GLU 70 HG2 0.04 -0.03 -0.11 -0.04 2.34 2.19 1pd7A8 GLU 70 HG3 0.03 0.22 0.02 -0.04 2.34 2.57 1pd7A8 ASP 71 H 0.05 0.11 -0.15 -0.55 8.40 7.86 1pd7A8 ASP 71 HA 0.04 0.08 0.35 -0.75 4.63 4.35 1pd7A8 ASP 71 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 1pd7A8 ASP 71 HB3 0.01 0.02 -0.00 -0.04 2.70 2.69 1pd7A8 LEU 72 H 0.11 0.24 -0.32 -0.55 8.37 7.86 1pd7A8 LEU 72 HA 0.30 0.11 0.51 -0.75 4.35 4.52 1pd7A8 LEU 72 HB2 0.32 0.12 0.07 -0.04 1.64 2.11 1pd7A8 LEU 72 HB3 0.42 0.00 -0.00 -0.04 1.64 2.02 1pd7A8 LEU 72 HG -0.06 -0.07 -0.03 -0.04 1.64 1.44 1pd7A8 LEU 72 HD13 -0.67 0.03 -0.00 -0.04 0.93 0.24 1pd7A8 LEU 72 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.68 1pd7A8 LEU 73 H 0.20 0.25 -0.08 -0.55 8.37 8.19 1pd7A8 LEU 73 HA 0.25 0.05 0.39 -0.75 4.35 4.28 1pd7A8 LEU 73 HB2 0.15 0.05 0.04 -0.04 1.64 1.84 1pd7A8 LEU 73 HB3 0.29 0.02 0.01 -0.04 1.64 1.92 1pd7A8 LEU 73 HG 0.06 0.02 -0.05 -0.04 1.64 1.63 1pd7A8 LEU 73 HD13 -0.22 -0.01 -0.14 -0.04 0.93 0.53 1pd7A8 LEU 73 HD23 0.21 -0.02 -0.09 -0.04 0.89 0.95 1pd7A8 SER 74 H 0.12 0.38 -0.35 -0.55 8.46 8.06 1pd7A8 SER 74 HA 0.07 0.06 0.49 -0.75 4.49 4.35 1pd7A8 SER 74 HB2 0.06 0.05 0.04 -0.04 3.95 4.05 1pd7A8 SER 74 HB3 0.04 0.16 0.08 -0.04 3.93 4.17 1pd7A8 GLU 75 H 0.01 0.32 -0.15 -0.55 8.60 8.23 1pd7A8 GLU 75 HA -0.11 0.07 0.47 -0.75 4.29 3.95 1pd7A8 GLU 75 HB2 -0.07 0.04 0.14 -0.04 2.09 2.15 1pd7A8 GLU 75 HB3 -0.39 0.12 0.13 -0.04 1.99 1.81 1pd7A8 GLU 75 HG2 -0.31 -0.02 0.01 -0.04 2.34 1.98 1pd7A8 GLU 75 HG3 -0.14 -0.02 0.07 -0.04 2.34 2.21 1pd7A8 PHE 76 H 0.10 0.26 -0.36 -0.55 8.34 7.79 1pd7A8 PHE 76 HA -0.02 0.02 0.36 -0.75 4.62 4.22 1pd7A8 PHE 76 HB2 0.11 0.01 0.09 -0.04 3.15 3.32 1pd7A8 PHE 76 HB3 -0.14 0.20 0.05 -0.04 3.06 3.13 1pd7A8 PHE 76 HD2 -0.25 0.03 -0.12 -0.04 7.28 6.90 1pd7A8 PHE 76 HE2 -0.02 -0.03 -0.06 -0.04 7.38 7.23 1pd7A8 PHE 76 HZ 0.07 -0.04 -0.14 -0.04 7.32 7.17 1pd7A8 GLY 77 H 0.01 0.33 -0.59 -0.55 8.43 7.64 1pd7A8 GLY 77 HA2 -0.11 -0.00 0.33 -0.51 4.01 3.72 1pd7A8 GLY 77 HA3 -0.04 0.13 0.23 -0.51 4.01 3.82 1pd7A8 GLN 78 H -0.16 0.47 -0.34 -0.55 8.47 7.90 1pd7A8 GLN 78 HA -0.21 0.10 0.51 -0.75 4.36 4.01 1pd7A8 GLN 78 HB2 -0.63 0.10 0.06 -0.04 2.15 1.63 1pd7A8 GLN 78 HB3 -0.44 -0.07 0.07 -0.04 2.02 1.54 1pd7A8 GLN 78 HG2 -0.16 -0.01 -0.00 -0.04 2.40 2.18 1pd7A8 GLN 78 HG3 -0.17 0.04 0.07 -0.04 2.39 2.29 1pd7A8 GLN 78 HE21 -0.09 0.02 -0.03 -0.04 6.97 6.83 1pd7A8 GLN 78 HE22 -0.09 -0.04 -0.01 -0.04 7.69 7.52 1pd7A8 PHE 79 H -0.10 0.28 -0.27 -0.55 8.34 7.69 1pd7A8 PHE 79 HA -0.11 0.08 0.65 -0.75 4.62 4.49 1pd7A8 PHE 79 HB2 -0.36 0.14 0.05 -0.04 3.15 2.93 1pd7A8 PHE 79 HB3 -0.18 -0.07 0.11 -0.04 3.06 2.88 1pd7A8 PHE 79 HD2 -0.21 0.06 0.03 -0.04 7.28 7.12 1pd7A8 PHE 79 HE2 -0.20 -0.00 -0.05 -0.04 7.38 7.08 1pd7A8 PHE 79 HZ -0.03 0.09 -0.16 -0.04 7.32 7.18 1pd7A8 LEU 80 H -0.09 0.19 -0.55 -0.55 8.37 7.38 1pd7A8 LEU 80 HA -0.01 0.09 0.81 -0.75 4.35 4.49 1pd7A8 LEU 80 HB2 -0.09 0.07 0.03 -0.04 1.64 1.61 1pd7A8 LEU 80 HB3 -0.03 -0.04 0.08 -0.04 1.64 1.60 1pd7A8 LEU 80 HG -0.23 0.19 -0.13 -0.04 1.64 1.43 1pd7A8 LEU 80 HD13 -0.18 -0.04 -0.12 -0.04 0.93 0.56 1pd7A8 LEU 80 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 1pd7A8 PRO 81 HA -0.01 0.07 0.47 -0.51 4.44 4.46 1pd7A8 PRO 81 HB2 0.02 0.01 -0.02 -0.04 2.28 2.24 1pd7A8 PRO 81 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 1pd7A8 PRO 81 HG2 0.03 -0.00 0.07 -0.04 2.03 2.08 1pd7A8 PRO 81 HG3 0.02 0.08 0.04 -0.04 2.03 2.13 1pd7A8 PRO 81 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 1pd7A8 PRO 81 HD3 0.03 0.17 0.17 -0.04 3.65 3.98 1pd7A8 GLU 82 H -0.01 0.07 0.16 -0.55 8.60 8.28 1pd7A8 GLU 82 HA -0.03 0.22 0.14 -0.75 4.29 3.87 1pd7A8 GLU 82 HB2 -0.02 0.04 0.07 -0.04 2.09 2.14 1pd7A8 GLU 82 HB3 -0.02 0.07 0.15 -0.04 1.99 2.15 1pd7A8 GLU 82 HG2 -0.01 -0.12 0.16 -0.04 2.34 2.33 1pd7A8 GLU 82 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.26 1pd7A8 ALA 83 H 0.00 -0.14 -0.00 -0.55 8.40 7.72 1pd7A8 ALA 83 HA 0.02 0.22 0.65 -0.75 4.34 4.48 1pd7A8 ALA 83 HB3 0.01 -0.00 -0.10 -0.04 1.41 1.27 1pd7A8 LYS 84 H 0.01 -0.06 0.14 -0.55 8.42 7.95 1pd7A8 LYS 84 HA 0.01 -0.03 0.31 -0.75 4.32 3.86 1pd7A8 LYS 84 HB2 0.02 0.20 0.22 -0.04 1.87 2.27 1pd7A8 LYS 84 HB3 0.01 0.01 0.17 -0.04 1.79 1.94 1pd7A8 LYS 84 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 1pd7A8 LYS 84 HG3 0.02 0.03 -0.42 -0.04 1.46 1.05 1pd7A8 LYS 84 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1pd7A8 LYS 84 HD3 0.03 0.04 -0.03 -0.04 1.68 1.68 1pd7A8 LYS 84 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 1pd7A8 LYS 84 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1pd7A8 ARG 85 H 0.00 -0.05 -0.06 -0.55 8.46 7.81 1pd7A8 ARG 85 HA 0.01 0.24 0.36 -0.75 4.34 4.20 1pd7A8 ARG 85 HB2 0.00 -0.02 0.03 -0.04 1.90 1.87 1pd7A8 ARG 85 HB3 0.00 0.05 0.02 -0.04 1.80 1.83 1pd7A8 ARG 85 HG2 0.01 0.11 -0.25 -0.04 1.67 1.49 1pd7A8 ARG 85 HG3 0.01 -0.08 -0.14 -0.04 1.67 1.42 1pd7A8 ARG 85 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 1pd7A8 ARG 85 HD3 0.01 0.04 -0.06 -0.04 3.22 3.16